ACCESSION: MSBNK-BAFG-CSL2311095252
RECORD_TITLE: Amlodipine; LC-ESI-QTOF; MS2; 70 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Amlodipine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₀H₂₅ClN₂O₅
CH$EXACT_MASS: 408.1452
CH$SMILES: CCOC(=O)C1=C(COCCN)NC(=C(C1c2ccccc2Cl)C(=O)OC)C
CH$IUPAC: InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3
CH$LINK: CAS 88150-42-9
CH$LINK: INCHIKEY HTIQEAQVCYTUBX-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.432 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 409.1525
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-00kn-0920000000-664e5a79c4e3b83235f9
PK$NUM_PEAK: 170
PK$PEAK: m/z int. rel.int.
  42.0416 1.9 35
  44.0585 6.9 130
  65.0427 1 18
  67.0209 0.9 17
  72.0487 1.7 32
  74.0181 0.6 11
  74.0624 1 18
  75.0264 1.5 28
  77.0396 1.4 26
  80.053 0.7 13
  84.0453 0.5 9
  89.042 0.6 11
  91.0551 0.8 15
  92.0511 1.8 34
  94.0651 0.7 13
  96.0449 1.5 28
  98.0619 0.8 15
  101.0388 8.8 166
  102.0472 15.7 297
  102.0809 0.6 11
  104.0531 0.6 11
  111.0016 1.8 34
  113.0408 0.8 15
  114.0475 2 37
  115.0548 19 359
  116.0625 6.1 115
  120.0437 6 113
  122.0608 2.1 39
  124.0394 1.4 26
  125.0148 3.6 68
  126.05 1.4 26
  127.0544 6.3 119
  128.0611 14 264
  129.0437 1.4 26
  129.0576 1.3 24
  129.0681 2.6 49
  130.0777 1.2 22
  132.047 0.8 15
  137.0156 36.5 690
  138.0091 0.8 15
  138.9944 5.5 104
  139.0534 2.4 45
  140.0297 2.7 51
  140.0507 4.6 87
  141.0089 0.7 13
  141.0701 2.9 54
  142.044 2.1 39
  142.0653 28.7 543
  143.0497 0.8 15
  143.073 20.8 393
  144.058 0.8 15
  148.0394 17.4 329
  149.0155 52.8 999
  150.0537 0.9 17
  151.0296 1 18
  151.0574 3.4 64
  152.0625 7.8 147
  153.0693 5 94
  154.0657 3.8 71
  154.0773 2.5 47
  155.0255 2.1 39
  155.0495 0.8 15
  155.072 1.8 34
  156.0441 0.8 15
  156.081 5.2 98
  157.0534 1.5 28
  157.0875 2.1 39
  161.0152 1.2 22
  162.0215 0.8 15
  163.0303 4.3 81
  163.0507 0.5 9
  164.0265 2.7 51
  164.066 0.8 15
  165.0106 19.1 361
  165.0458 0.5 9
  165.0703 1.5 28
  166.0658 3 56
  167.0738 8.2 155
  168.0602 1.8 34
  168.0808 6.7 126
  169.0638 1.2 22
  169.0892 3.7 70
  170.0598 11.4 215
  171.045 1 18
  173.0152 1.5 28
  175.0319 3.4 64
  176.0344 16.8 317
  177.0083 2.2 41
  177.0329 0.9 17
  177.0621 0.8 15
  178.0413 13 245
  178.0636 2.3 43
  179.0723 4.1 77
  180.0801 14.7 278
  181.0649 1.7 32
  181.0879 3.9 73
  182.0608 2.5 47
  182.0957 0.9 17
  183.067 2 37
  184.0748 3 56
  185.0831 2.8 52
  187.0311 2.4 45
  188.0289 0.8 15
  189.0083 1.8 34
  189.0454 0.8 15
  190.0416 1.7 32
  191.0287 0.8 15
  191.0721 0.9 17
  192.0581 1.7 32
  194.0602 1.4 26
  194.0957 1.9 35
  195.0676 2 37
  195.1031 0.7 13
  196.0758 13.4 253
  196.111 1 18
  197.0837 5 94
  198.0902 2.1 39
  199.0295 0.6 11
  201.0316 1 18
  202.0422 3.1 58
  203.0245 0.9 17
  203.0489 2.2 41
  204.0577 8.6 162
  206.0352 3.8 71
  206.0615 1.6 30
  207.0697 1.7 32
  208.0636 10 189
  209.0833 4.1 77
  210.0884 0.6 11
  212.0708 1.7 32
  213.0766 0.7 13
  214.042 5.1 96
  214.0878 0.7 13
  215.0266 1.7 32
  215.0502 1.2 22
  216.0584 1.5 28
  217.066 0.6 11
  218.0368 1.4 26
  218.0774 0.7 13
  220.0535 4.1 77
  222.0901 1.1 20
  223.0896 1.4 26
  224.0695 8.1 153
  224.1068 0.6 11
  225.0784 5 94
  226.0553 0.6 11
  226.0865 1.5 28
  229.0305 0.8 15
  230.0366 2.4 45
  231.0431 1.1 20
  231.0695 2.3 43
  232.0518 11.1 210
  233.0596 1.2 22
  236.0728 2.1 39
  239.0973 1.2 22
  240.1045 1.4 26
  242.0359 2.7 51
  243.0439 2 37
  244.0534 2.1 39
  248.0462 0.9 17
  251.0936 1 18
  252.0665 1 18
  252.103 1.1 20
  256.0194 1 18
  258.0292 0.9 17
  258.0684 0.8 15
  260.0475 5.6 105
  260.0823 0.6 11
  261.0555 0.7 13
  270.0305 1.5 28
//